naphthalene+CONH2 C11H9NO
B_11d1915b38 · SMILES NC(=O)c1ccc2ccccc2c1 · InChIKey JVXXKQIRGQDWOJ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1785 cm⁻¹ (5.6 µm), 289 km/mol.
cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.
Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).
Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).
How well is this shape known?
| measured on (ΔH network v1.3) | spectrum overlap cheap → corrected | height error cheap → corrected |
|---|---|---|
| 8 unseen simple aromatics (layer A), DFT stand-in for the higher level | 0.28 → 0.98 | 0.23 → 0.10 |
| 31 molecules of unseen scaffolds, DFT stand-in for the higher level | 0.37 → 0.97 | 0.51 → 0.24 |
| against coupled cluster | not measured for this version | |
Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).
The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.
| # | B3LYP (cm⁻¹) | height (km/mol) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|---|
| 1 | 59.4 | 7.23 | 93.2 | +33.7 |
| 2 | 87.7 | 1.19 | 102.7 | +15.0 |
| 3 | 164.4 | 4.75 | 174.8 | +10.3 |
| 4 | 190.5 | 1.56 | 194.9 | +4.4 |
| 5 | 238.0 | 2.74 | 251.7 | +13.7 |
| 6 | 326.8 | 0.68 | 331.1 | +4.2 |
| 7 | 359.6 | 6.52 | 367.7 | +8.1 |
| 8 | 400.2 | 1.23 | 410.4 | +10.3 |
| 9 | 423.6 | 154.39 | 459.2 | +35.6 |
| 10 | 467.3 | 31.16 | 484.7 | +17.4 |
| 11 | 491.4 | 5.94 | 496.4 | +4.9 |
| 12 | 515.3 | 6.12 | 526.2 | +10.8 |
| 13 | 525.8 | 0.39 | 530.0 | +4.2 |
| 14 | 563.1 | 48.19 | 585.9 | +22.8 |
| 15 | 588.8 | 14.66 | 595.8 | +7.1 |
| 16 | 637.5 | 1.47 | 643.3 | +5.7 |
| 17 | 646.5 | 11.23 | 659.5 | +13.0 |
| 18 | 700.5 | 18.15 | 709.5 | +9.0 |
| 19 | 747.4 | 2.69 | 755.4 | +8.0 |
| 20 | 778.4 | 31.69 | 790.0 | +11.6 |
| 21 | 785.2 | 4.04 | 794.4 | +9.2 |
| 22 | 792.9 | 37.65 | 806.2 | +13.3 |
| 23 | 849.8 | 10.67 | 859.7 | +9.9 |
| 24 | 883.9 | 9.87 | 893.4 | +9.5 |
| 25 | 886.8 | 5.11 | 900.7 | +13.9 |
| 26 | 920.8 | 5.03 | 936.7 | +16.0 |
| 27 | 959.1 | 3.75 | 976.2 | +17.0 |
| 28 | 967.6 | 1.08 | 988.3 | +20.8 |
| 29 | 988.4 | 0.29 | 1012.2 | +23.8 |
| 30 | 995.4 | 0.20 | 1022.6 | +27.2 |
| 31 | 1051.0 | 1.70 | 1060.5 | +9.5 |
| 32 | 1099.1 | 8.68 | 1114.9 | +15.9 |
| 33 | 1132.2 | 6.71 | 1144.9 | +12.7 |
| 34 | 1168.3 | 11.51 | 1163.5 | -4.8 |
| 35 | 1181.6 | 1.17 | 1177.1 | -4.5 |
| 36 | 1189.6 | 1.75 | 1187.1 | -2.5 |
| 37 | 1238.9 | 10.90 | 1232.1 | -6.8 |
| 38 | 1276.5 | 5.43 | 1282.2 | +5.7 |
| 39 | 1300.8 | 5.62 | 1307.9 | +7.1 |
| 40 | 1373.8 | 221.07 | 1387.4 | +13.6 |
| 41 | 1393.7 | 38.07 | 1398.7 | +5.0 |
| 42 | 1414.3 | 4.92 | 1413.4 | -0.8 |
| 43 | 1425.2 | 16.13 | 1430.9 | +5.7 |
| 44 | 1483.3 | 1.09 | 1499.0 | +15.7 |
| 45 | 1517.0 | 11.93 | 1532.8 | +15.8 |
| 46 | 1560.2 | 0.46 | 1588.3 | +28.1 |
| 47 | 1626.2 | 3.36 | 1657.5 | +31.3 |
| 48 | 1645.3 | 155.44 | 1665.9 | +20.6 |
| 49 | 1659.1 | 3.80 | 1686.6 | +27.6 |
| 50 | 1685.6 | 6.12 | 1732.9 | +47.3 |
| 51 | 1784.8 | 288.56 | 1817.4 | +32.6 |
| 52 | 3178.2 | 1.88 | 3221.7 | +43.5 |
| 53 | 3182.6 | 0.00 | 3226.5 | +43.9 |
| 54 | 3184.8 | 19.81 | 3229.1 | +44.3 |
| 55 | 3187.5 | 2.19 | 3231.3 | +43.8 |
| 56 | 3196.9 | 33.46 | 3239.8 | +42.9 |
| 57 | 3209.6 | 29.03 | 3252.4 | +42.8 |
| 58 | 3230.1 | 3.38 | 3273.2 | +43.1 |
| 59 | 3576.9 | 36.43 | 3625.5 | +48.6 |
| 60 | 3695.3 | 24.81 | 3744.5 | +49.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 10 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-26 23:03:29 → 2026-09-26 23:51:42, 2893 s, peak 4.12 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest